PD173955 (CHEBI:49791)

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CHEBI:49791 - PD173955

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ChEBI Name	PD173955

ChEBI ID	CHEBI:49791

Stars	This entity has been manually annotated by the ChEBI Team.

Secondary ChEBI IDs	CHEBI:38931, CHEBI:49790

Supplier Information	ChemicalBook:CB62507657, ChemicalBook:CB12470923, Selleckchem:BIBW2992, ZINC000003976838

Download	Molfile XML SDF

more structures >>

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45 48 0 0 0 0 999 V2000

2.3727 0.1007 0.3674 N 0 0 0 0 0 0 0 0 0 0 0 0

1.2080 0.0635 1.0706 C 0 0 0 0 0 0 0 0 0 0 0 0

-0.8154 1.1556 1.8709 C 0 0 0 0 0 0 0 0 0 0 0 0

0.4532 1.2504 1.2599 C 0 0 0 0 0 0 0 0 0 0 0 0

0.9876 2.4230 0.7515 C 0 0 0 0 0 0 0 0 0 0 0 0

-1.2823 -0.0541 2.2624 N 0 0 0 0 0 0 0 0 0 0 0 0

0.6765 -1.0976 1.5403 N 0 0 0 0 0 0 0 0 0 0 0 0

2.6472 1.2028 -0.3502 C 0 0 0 0 0 0 0 0 0 0 0 0

2.0330 2.4330 -0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0

-0.5481 -1.1864 2.1066 C 0 0 0 0 0 0 0 0 0 0 0 0

3.4199 1.1157 -1.2993 O 0 0 0 0 0 0 0 0 0 0 0 0

3.2117 -1.0451 0.3905 C 0 0 0 0 0 0 0 0 0 0 0 0

2.4097 3.6498 -0.7342 C 0 0 0 0 0 0 0 0 0 0 0 0

1.8033 5.7203 -1.9541 C 0 0 0 0 0 0 0 0 0 0 0 0

4.1305 5.2755 -1.4507 C 0 0 0 0 0 0 0 0 0 0 0 0

3.1495 6.0991 -2.0186 C 0 0 0 0 0 0 0 0 0 0 0 0

1.4379 4.4933 -1.3639 C 0 0 0 0 0 0 0 0 0 0 0 0

-0.2219 4.1509 -1.5329 Cl 0 0 0 0 0 0 0 0 0 0 0 0

3.7682 4.0896 -0.7772 C 0 0 0 0 0 0 0 0 0 0 0 0

5.0739 3.3037 -0.0223 Cl 0 0 0 0 0 0 0 0 0 0 0 0

-0.9805 -2.4085 2.3257 N 0 0 0 0 0 0 0 0 0 0 0 0

-2.0614 -2.8299 1.6947 C 0 0 0 0 0 0 0 0 0 0 0 0

-4.4553 -2.8017 1.2397 C 0 0 0 0 0 0 0 0 0 0 0 0

-4.2435 -3.5757 0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0

-1.8655 -3.6403 0.5554 C 0 0 0 0 0 0 0 0 0 0 0 0

-3.3672 -2.4303 2.0471 C 0 0 0 0 0 0 0 0 0 0 0 0

-2.9461 -4.0092 -0.2732 C 0 0 0 0 0 0 0 0 0 0 0 0

-2.5340 -4.9534 -1.6861 S 0 0 0 0 0 0 0 0 0 0 0 0

-4.0803 -5.2834 -2.5529 C 0 0 0 0 0 0 0 0 0 0 0 0

-1.4155 1.9742 1.9927 H 0 0 0 0 0 0 0 0 0 0 0 0

0.5381 3.2699 1.0169 H 0 0 0 0 0 0 0 0 0 0 0 0

2.7035 -1.8980 -0.0681 H 0 0 0 0 0 0 0 0 0 0 0 0

3.4691 -1.3179 1.4181 H 0 0 0 0 0 0 0 0 0 0 0 0

4.1651 -0.9405 -0.1310 H 0 0 0 0 0 0 0 0 0 0 0 0

1.1072 6.3539 -2.3583 H 0 0 0 0 0 0 0 0 0 0 0 0

5.1071 5.5714 -1.5329 H 0 0 0 0 0 0 0 0 0 0 0 0

3.4123 6.9736 -2.4794 H 0 0 0 0 0 0 0 0 0 0 0 0

-0.4065 -3.0341 2.7196 H 0 0 0 0 0 0 0 0 0 0 0 0

-5.3993 -2.4975 1.4879 H 0 0 0 0 0 0 0 0 0 0 0 0

-5.0579 -3.8056 -0.4845 H 0 0 0 0 0 0 0 0 0 0 0 0

-0.9127 -3.9333 0.3130 H 0 0 0 0 0 0 0 0 0 0 0 0

-3.5282 -1.8540 2.8768 H 0 0 0 0 0 0 0 0 0 0 0 0

-3.8636 -5.8816 -3.4373 H 0 0 0 0 0 0 0 0 0 0 0 0

-4.5450 -4.3482 -2.8668 H 0 0 0 0 0 0 0 0 0 0 0 0

-4.7551 -5.8436 -1.9055 H 0 0 0 0 0 0 0 0 0 0 0 0

1 12 1 0 0 0 0

2 1 1 0 0 0 0

2 4 4 0 0 0 0

3 4 4 0 0 0 0

5 4 1 0 0 0 0

3 6 4 0 0 0 0

7 2 4 0 0 0 0

1 8 1 0 0 0 0

8 11 2 0 0 0 0

8 9 1 0 0 0 0

5 9 2 0 0 0 0

9 13 1 0 0 0 0

10 7 4 0 0 0 0

6 10 4 0 0 0 0

10 21 1 0 0 0 0

17 13 4 0 0 0 0

13 19 4 0 0 0 0

14 17 4 0 0 0 0

14 16 4 0 0 0 0

19 15 4 0 0 0 0

15 16 4 0 0 0 0

17 18 1 0 0 0 0

19 20 1 0 0 0 0

21 22 1 0 0 0 0

25 22 4 0 0 0 0

22 26 4 0 0 0 0

23 24 4 0 0 0 0

23 26 4 0 0 0 0

24 27 4 0 0 0 0

27 25 4 0 0 0 0

27 28 1 0 0 0 0

28 29 1 0 0 0 0

3 30 1 0 0 0 0

5 31 1 0 0 0 0

12 32 1 0 0 0 0

12 33 1 0 0 0 0

12 34 1 0 0 0 0

14 35 1 0 0 0 0

15 36 1 0 0 0 0

16 37 1 0 0 0 0

21 38 1 0 0 0 0

23 39 1 0 0 0 0

24 40 1 0 0 0 0

25 41 1 0 0 0 0

26 42 1 0 0 0 0

29 43 1 0 0 0 0

29 44 1 0 0 0 0

29 45 1 0 0 0 0

M END): 40 ms

reading 45 atoms

ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false

1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them.

Default Van der Waals type for model set to Babel

45 atoms created

ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation

Script completed

Jmol script terminated

Molfile expand

Formula

C21H16Cl2N4OS

Net Charge

Average Mass

443.34950

Monoisotopic Mass

442.04219

InChI

InChI=1S/C21H16Cl2N4OS/c1-27-19-12(9-15(20(27)28)18-16(22)7-4-8-17(18)23)11-24-21(26-19)25-13-5-3-6-14(10-13)29-2/h3-11H,1-2H3,(H,24,25,26)

InChIKey

VAARYSWULJUGST-UHFFFAOYSA-N

SMILES

CSc1cccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)c1

Roles Classification
Biological Role(s):	tyrosine kinase inhibitor Any protein kinase inhibitor that interferes with the action of tyrosine kinase.

View more via ChEBI Ontology

ChEBI Ontology
Outgoing	PD173955 (CHEBI:49791) has role tyrosine kinase inhibitor (CHEBI:38637) PD173955 (CHEBI:49791) is a aryl sulfide (CHEBI:35683) PD173955 (CHEBI:49791) is a dichlorobenzene (CHEBI:23697) PD173955 (CHEBI:49791) is a methyl sulfide (CHEBI:86315) PD173955 (CHEBI:49791) is a pyridopyrimidine (CHEBI:38932)

Incoming	linkable PD173955 analogue (CHEBI:39079) has functional parent PD173955 (CHEBI:49791)

IUPAC Name

6-(2,6-dichlorophenyl)-8-methyl-2-{[3-(methylsulfanyl)phenyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one

Synonyms	Sources
6-(2,6-DICHLORO-PHENYL)-8-METHYL-2-(3-METHYLSULFANYL-PHENYLAMINO)-8H-PYRIDO[2,3-D]PYRIMIDIN-7-ONE	PDBeChem
6-(2,6-dichlorophenyl)-8-methyl-2-{[3-(methylthio)phenyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one	ChEBI

Manual Xrefs	Databases
DB02567	DrugBank
P17	PDBeChem
View more database links

Registry Number	Type	Source
10596453	Beilstein Registry Number	Beilstein

Last Modified

05 September 2022

CHEBI:49791 - PD173955

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